2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

C15H22N4S — CID 104999455

IUPAC2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESCC(C)n1ncnc1CC(N)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H22N4S/c1-10(2)19-15(17-9-18-19)8-12(16)14-7-11-5-3-4-6-13(11)20-14/h7,9-10,12H,3-6,8,16H2,1-2H3
InChIKeyQGUUYXDFWKFLCC-UHFFFAOYSA-N
MW290.44 g/mol
LogP3.04
Rot. Bonds4

About 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (PubChem CID 104999455) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
PubChem CID104999455
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESCC(C)n1ncnc1CC(N)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H22N4S/c1-10(2)19-15(17-9-18-19)8-12(16)14-7-11-5-3-4-6-13(11)20-14/h7,9-10,12H,3-6,8,16H2,1-2H3
InChIKeyQGUUYXDFWKFLCC-UHFFFAOYSA-N
XLogP3.04
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 61078811
2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 63527268
2-(3-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 115849224
2-(3,4-dichlorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 63528654
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(5-methyl-2-pyridinyl)ethanamine
CID 66446523
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 105002870
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999613
2-(4-chlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 61079815
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methylpentan-1-amine
CID 115846126
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine
CID 105003788
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 104998335
(2S)-2-amino-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanol
CID 96746862

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (CID 104999455) is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is CC(C)n1ncnc1CC(N)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is QGUUYXDFWKFLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-10(2)19-15(17-9-18-19)8-12(16)14-7-11-5-3-4-6-13(11)20-14/h7,9-10,12H,3-6,8,16H2,1-2H3.
What are the key properties of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 290.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 104999455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).